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Inne
Can gallium dimer react effectively with three H2 molecules to from digallane?
Autorzy
Rok wydania
2005
Czasopismo
Numer woluminu
313
Strony
93-100
DOI
10.1016/j.chemphys.2004.12.018
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Distinct routes of formation of digallane (4) Ga2H4 and digallane (6) Ga2H6 starting with gallium atoms/H2 and gallium dimers/H2 are compared based on the high level ab initio single-reference CCSD(T) and CASSCF based SOCI and hybrid density functional theory calculations of the mechanisms involved. The predicted reaction paths are of relevance to the recent matrix IR studies on the gallium hydrides, notably the extensive one by Wang and Andrews [X. Wang, L. Andrews, J. Phys. Chem. A 107 (2003) 11371] who isolated and assigned the series of mono- and digallium hydrides including the two digallanes.
Słowa kluczowe
Gallium hydrides, Hydrogenation, Gallium clusters, Reaction paths, Ab initio and density functional calculations
Adres publiczny
https://doi.org/10.1016/j.chemphys.2004.12.018
Strona internetowa wydawcy
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